UCSF

ZINC01672947

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 11 Yes

Popular Name: 2-Bromonaphthalene 2-Bromonaphthalene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 580-13-2 , [580-13-2]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.93 7.37 -3.15 0 0 0 0 207.07 0 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 281 - 282 Acros Organics
Boiling_Point 281-282? Alfa-Aesar
BP 281-282° Matrix Scientific
MP 52 - 55 Enamine Building Blocks
MP 52 - 55° C Oakwood Chemical
MP 52...55 Enamine Building Blocks
Mp [°C] 53 - 57 Acros Organics
Melting_Point 53-57? Alfa-Aesar
MP 53-57° Matrix Scientific
MP 58 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 97% APIChem
Purity 99% Fluorochem
H phrase H302: Harmful if swallowed Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-2-E Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.71 ADME/T ≤ 10μM
CP2A6-5-E Cytochrome P450 2A6 (cluster #5 Of 5), Eukaryotic Eukaryotes 550 0.80 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A5_MOUSE P20852 Cytochrome P450 2A5, Mouse 2500 0.71 ADME/T ≤ 10μM
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 549.540874 0.80 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.